[(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl]methanethiol
| Internal ID | 8d05c7f0-9e14-49bb-b0e1-47b720a78d26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl]methanethiol |
| SMILES (Canonical) | CC1CCC(C2=C1C=CC(=C2)CS)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C2=C1C=CC(=C2)CS)C(C)C |
| InChI | InChI=1S/C15H22S/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h5,7-8,10-11,13,16H,4,6,9H2,1-3H3/t11-,13+/m0/s1 |
| InChI Key | HJGSRTVZUZIFMU-WCQYABFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22S |
| Molecular Weight | 234.40 g/mol |
| Exact Mass | 234.14422188 g/mol |
| Topological Polar Surface Area (TPSA) | 1.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl]methanethiol](https://plantaedb.com/storage/docs/compounds/2023/11/5s8r-5-methyl-8-propan-2-yl-5678-tetrahydronaphthalen-2-ylmethanethiol.jpg "2D Structure of [(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl]methanethiol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8545 | 85.45% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6917 | 69.17% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8106 | 81.06% |
| P-glycoprotein inhibitior | - | 0.9613 | 96.13% |
| P-glycoprotein substrate | + | 0.7416 | 74.16% |
| CYP3A4 substrate | - | 0.5510 | 55.10% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.4310 | 43.10% |
| CYP3A4 inhibition | - | 0.8450 | 84.50% |
| CYP2C9 inhibition | - | 0.7212 | 72.12% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7553 | 75.53% |
| CYP1A2 inhibition | + | 0.6834 | 68.34% |
| CYP2C8 inhibition | - | 0.8493 | 84.93% |
| CYP inhibitory promiscuity | - | 0.5114 | 51.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.7751 | 77.51% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | + | 0.5121 | 51.21% |
| Skin corrosion | - | 0.7336 | 73.36% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8808 | 88.08% |
| Micronuclear | - | 0.9541 | 95.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8159 | 81.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9430 | 94.30% |
| Acute Oral Toxicity (c) | III | 0.4785 | 47.85% |
| Estrogen receptor binding | - | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.5672 | 56.72% |
| Thyroid receptor binding | - | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | - | 0.7553 | 75.53% |
| Aromatase binding | - | 0.8014 | 80.14% |
| PPAR gamma | - | 0.8212 | 82.12% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 95.18% | 99.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.09% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.84% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.41% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.01% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.68% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.27% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.82% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.20% | 90.08% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.71% | 96.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25228975 |
| LOTUS | LTS0167765 |
| wikiData | Q105029247 |